2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile

C11H9BrN2O — CID 89274764

IUPAC2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
SMILESN#CC[C@H]1CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C11H9BrN2O/c12-9-3-1-8(2-4-9)11-7-10(5-6-13)15-14-11/h1-4,10H,5,7H2/t10-/m0/s1
InChIKeyKUEWRVCGHWACDC-JTQLQIEISA-N
MW265.11 g/mol
LogP2.86
Rot. Bonds2

About 2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile

2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile (PubChem CID 89274764) has the molecular formula C11H9BrN2O and a molecular weight of 265.11 g/mol. Its IUPAC name is 2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
PubChem CID89274764
Molecular FormulaC11H9BrN2O
Molecular Weight265.11 g/mol
Exact Mass263.99
IUPAC Name2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
SMILESN#CC[C@H]1CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C11H9BrN2O/c12-9-3-1-8(2-4-9)11-7-10(5-6-13)15-14-11/h1-4,10H,5,7H2/t10-/m0/s1
InChIKeyKUEWRVCGHWACDC-JTQLQIEISA-N
XLogP2.86
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.11
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 51674838
3-(4-bromophenyl)-5-ethyl-4,5-dihydro-1,2-oxazole
CID 23542518
[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane
CID 59749522
3-(4-bromophenyl)-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
CID 59749439
3-(4-bromophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole
CID 150023445
3-(4-bromophenyl)-5-methoxy-4,5-dihydro-1,2-oxazole
CID 174480257
[(5R)-3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 124581701
5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 4970471
4-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 71562092
3-(4-bromo-3-methylphenyl)-5-(chloromethyl)-4,5-dihydro-1,2-oxazole
CID 66481694
[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 95348459
5-(bromomethyl)-3-(4-ethylphenyl)-4,5-dihydro-1,2-oxazole
CID 102568558

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
The IUPAC name of 2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile (CID 89274764) is 2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
The canonical SMILES for 2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile is N#CC[C@H]1CC(c2ccc(Br)cc2)=NO1.
What is the InChIKey of 2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
The InChIKey is KUEWRVCGHWACDC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H9BrN2O/c12-9-3-1-8(2-4-9)11-7-10(5-6-13)15-14-11/h1-4,10H,5,7H2/t10-/m0/s1.
What are the key properties of 2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile?
2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile has a molecular weight of 265.11 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile is sourced from PubChem (CID 89274764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).